(E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid

C24H50O5Si2 — CID 11328989

IUPAC(E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid
SMILESCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O5Si2/c1-12-16-19(25)22(29-31(10,11)24(5,6)7)20(17-14-13-15-18-21(26)27)28-30(8,9)23(2,3)4/h14,17,19-20,22,25H,12-13,15-16,18H2,1-11H3,(H,26,27)/b17-14+/t19-,20+,22-/m1/s1
InChIKeyZGCJCQXWUDDGQB-TWXPYHKPSA-N
MW474.83 g/mol
LogP6.74
Rot. Bonds13

About (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid

(E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid (PubChem CID 11328989) has the molecular formula C24H50O5Si2 and a molecular weight of 474.83 g/mol. Its IUPAC name is (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid.

Molecular Properties

Compound Name(E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid
PubChem CID11328989
Molecular FormulaC24H50O5Si2
Molecular Weight474.83 g/mol
Exact Mass474.32
IUPAC Name(E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid
SMILESCCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H50O5Si2/c1-12-16-19(25)22(29-31(10,11)24(5,6)7)20(17-14-13-15-18-21(26)27)28-30(8,9)23(2,3)4/h14,17,19-20,22,25H,12-13,15-16,18H2,1-11H3,(H,26,27)/b17-14+/t19-,20+,22-/m1/s1
InChIKeyZGCJCQXWUDDGQB-TWXPYHKPSA-N
XLogP6.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11,12,15-Theta
CID 11954043
11,12,15-Trihydroxyeicosatrienoic acid
CID 6439610
(5Z,8Z,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
CID 100927890
(2R,3R,4S,5E)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 11363081
methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxydec-3-enoate
CID 46180430
(E,5S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxydodec-6-enoic acid
CID 57326433
methyl (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoate
CID 101166397
(E,9R,12R,13R)-9-[tert-butyl(dimethyl)silyl]oxy-12,13-dihydroxyoctadec-10-enoic acid
CID 134839438
(2R,3R,4S,5E,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-heptyl-7-hydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 134842208
methyl (5Z,9R,11S,13E,15S)-9-[tert-butyl(dimethyl)silyl]oxy-11,15-dihydroxyicosa-5,13-dienoate
CID 135045945
11,12,15-trihydroxyeicosa-(5Z,8Z,13E)-trienoate
CID 129626623
(5E,8Z,13E)-11,12,15-trihydroxyicosa-5,8,13-trienoic acid
CID 177842754

Frequently Asked Questions

What is the IUPAC name of (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid?
The IUPAC name of (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid (CID 11328989) is (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid.
What is the SMILES notation for (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid?
The canonical SMILES for (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid is CCC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/CCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid?
The InChIKey is ZGCJCQXWUDDGQB-TWXPYHKPSA-N. The full InChI is InChI=1S/C24H50O5Si2/c1-12-16-19(25)22(29-31(10,11)24(5,6)7)20(17-14-13-15-18-21(26)27)28-30(8,9)23(2,3)4/h14,17,19-20,22,25H,12-13,15-16,18H2,1-11H3,(H,26,27)/b17-14+/t19-,20+,22-/m1/s1.
What are the key properties of (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid?
(E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid has a molecular weight of 474.83 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7S,8R,9R)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxydodec-5-enoic acid is sourced from PubChem (CID 11328989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).